1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide

C17H20N2O4S — CID 6494496

IUPAC1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)NC3CCSC3=O)CC2=O)cc1
InChIInChI=1S/C17H20N2O4S/c1-2-23-13-5-3-12(4-6-13)19-10-11(9-15(19)20)16(21)18-14-7-8-24-17(14)22/h3-6,11,14H,2,7-10H2,1H3,(H,18,21)
InChIKeyALHUPTWCFFZPKQ-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.59
Rot. Bonds5

About 1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide

1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide (PubChem CID 6494496) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide
PubChem CID6494496
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide
SMILESCCOc1ccc(N2CC(C(=O)NC3CCSC3=O)CC2=O)cc1
InChIInChI=1S/C17H20N2O4S/c1-2-23-13-5-3-12(4-6-13)19-10-11(9-15(19)20)16(21)18-14-7-8-24-17(14)22/h3-6,11,14H,2,7-10H2,1H3,(H,18,21)
InChIKeyALHUPTWCFFZPKQ-UHFFFAOYSA-N
XLogP1.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(4-Ethoxyphenyl)-3-[(tetrahydro-2-furanylmethyl)amino]-2,5-pyrrolidinedione
CID 3139874
1-(4-ethoxyphenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 3153845
N-cyclohexyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3153910
N-(4,5-dihydro-1,3-thiazol-2-yl)-5-oxo-1-(4-propoxyphenyl)-3-pyrrolidinecarboxamide
CID 3154428
2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 4620189
N-(4-ethoxyphenyl)-2-(2-methyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 4983381
1-(4-methoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide
CID 6493197
N-cyclopentyl-2-[4-(4-ethoxyphenyl)-3-oxopyrazin-2-yl]sulfanylacetamide
CID 7386612
5-oxo-N-(propan-2-yl)-1-(4-propoxyphenyl)pyrrolidine-3-carboxamide
CID 651536
1-(4-Methoxyphenyl)-3-[(thiophen-2-ylmethyl)amino]pyrrolidine-2,5-dione
CID 661792
CID 2872840
CID 2872840
1-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 2920624

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide (CID 6494496) is 1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide is CCOc1ccc(N2CC(C(=O)NC3CCSC3=O)CC2=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is ALHUPTWCFFZPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-2-23-13-5-3-12(4-6-13)19-10-11(9-15(19)20)16(21)18-14-7-8-24-17(14)22/h3-6,11,14H,2,7-10H2,1H3,(H,18,21).
What are the key properties of 1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide?
1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 348.42 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-5-oxo-N-(2-oxothiolan-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 6494496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).